(2,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanone

• ChemBase编号: 284734
• 分子式: C14H10F2OS
• 平均质量: 264.2904064
• 单一同位素质量: 264.04204238
• SMILES: c1(C(=O)c2cc(SC)ccc2)c(cc(cc1)F)F
• Canonical SMILES: CSc1cccc(c1)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C14H10F2OS/c1-18-11-4-2-3-9(7-11)14(17)12-6-5-10(15)8-13(12)16/h2-8H,1H3
• InChIKey: MRTSJCRTEZAPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanone
• IUPAC传统名: (2,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanone
• 别名: (2,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanone

登记号

• MDL号: MFCD20041396
• PubChem SID: 180670265
• PubChem CID: 56807262

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.34622
• LogD (pH = 7.4): 4.34622
• Log P: 4.34622
• 摩尔折射率: 69.8252 cm^3
• 极化性: 26.190367 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.779

产品相关信息

• 纯度: 95%